MMsINC Database Search


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MMsINC code: MMs03139655

Type: Neutral
Formula: C₂₀H₂₂N₂O

SMILES:

O=C(NC(CCc1ccccc1)C)Cn1c2c(cccc2)cc1

InChI:

InChI=1/C20H22N2O/c1-16(11-12-17-7-3-2-4-8-17)21-20(23)15-22-14-13-18-9-5-6-10-19(18)22/h2-10,13-14,16H,11-12,15H2,1H3,(H,21,23)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4277 kcal/mol

Physical Properties
Molecular Weight: 306.409 g/mol	logS: -4.09971	SlogP: 4.04517	Reactive groups: 0

Topological Properties
Globularity: 0.0551783	Sterimol/B1: 2.10824	Sterimol/B2: 3.2682	Sterimol/B3: 4.22209
Sterimol/B4: 7.36164	Sterimol/L: 18.8304

Surface and Volume Properties
Accessible surface: 599.355	Positive charged surface: 358.113	Negative charged surface: 235.369	Volume: 324.375
Hydrophobic surface: 535.373	Hydrophilic surface: 63.982

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.